N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 662322
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCC2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O3S/c1-17-21-11-10-20(32(2,30)31)15-22(21)27-24(26-17)28-14-6-9-19(16-28)23(29)25-13-12-18-7-4-3-5-8-18/h7,10-11,15,19H,3-6,8-9,12-14,16H2,1-2H3,(H,25,29)
• InChIKey: IRNHBOKFKFJERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.299729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9045017
• LogD (pH = 7.4): 2.9046397
• Log P: 2.9046414
• 摩尔折射率: 127.99 cm^3
• 极化性: 50.22406 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.21
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5